# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fa7dcd31-c615-421f-a54b-bfa6d354450f/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Cs2MgH4 / I4/mmm (139) / materials id 23752](https://mdr.nims.go.jp/datasets/1a7bf916-23ea-41c9-9a81-a5cd465d20af)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.119011135000000,     2.119011135000000,     7.303884625000000 ] # a  - [     2.119011135000000,    -2.119011135000000,     7.303884625000000 ] # b  - [     2.119011135000000,     2.119011135000000,    -7.303884625000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.866835440000000,  0.866835440000000,  0.000000000000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.133164560000000,  0.133164560000000,  0.000000000000000 ]    mass: 1.007940  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Cs # 6    coordinates: [  0.645858240000000,  0.645858240000000,  0.000000000000000 ]    mass: 132.905452  - symbol: Cs # 7    coordinates: [  0.354141760000000,  0.354141760000000,  0.000000000000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.235959118732993,     0.068456722096702 ] # a*  - [     0.235959118732993,     0.000000000000000,     0.068456722096702 ] # b*  - [     0.235959118732993,     0.235959118732993,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.238022270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.238022270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.607769250000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.366835440000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.133164560000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.866835440000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.633164560000000 ]    mass: 1.007940    reduced_to: 4  - symbol: Mg # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Cs # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.145858240000000 ]    mass: 132.905452    reduced_to: 11  - symbol: Cs # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.354141760000000 ]    mass: 132.905452    reduced_to: 12  - symbol: Cs # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.645858240000000 ]    mass: 132.905452    reduced_to: 11  - symbol: Cs # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.854141760000000 ]    mass: 132.905452    reduced_to: 12supercell:  lattice:  - [    12.714066810000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.714066810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.607769250000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.166666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.833333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.166666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.833333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 12    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 13    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 14    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 15    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 16    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 17    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 18    coordinates: [  0.833333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.366835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.366835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.366835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.366835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.366835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.366835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.366835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.366835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.366835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.133164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.133164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.133164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.133164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.133164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.133164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.133164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.133164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.133164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 37    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 38    coordinates: [  0.333333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 39    coordinates: [  0.666666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 41    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 42    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 43    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 44    coordinates: [  0.333333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 45    coordinates: [  0.666666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 48    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 50    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 51    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 52    coordinates: [  0.000000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 53    coordinates: [  0.333333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 54    coordinates: [  0.666666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.866835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.866835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.866835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.866835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.866835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.866835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.866835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.866835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.866835440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 64    coordinates: [  0.166666666666667,  0.166666666666667,  0.633164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 65    coordinates: [  0.500000000000000,  0.166666666666667,  0.633164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 66    coordinates: [  0.833333333333333,  0.166666666666667,  0.633164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 67    coordinates: [  0.166666666666667,  0.500000000000000,  0.633164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.633164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 69    coordinates: [  0.833333333333333,  0.500000000000000,  0.633164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 70    coordinates: [  0.166666666666667,  0.833333333333333,  0.633164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.633164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 72    coordinates: [  0.833333333333333,  0.833333333333333,  0.633164560000000 ]    mass: 1.007940    reduced_to: 28  - symbol: Mg # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 82    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 83    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 84    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 85    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 86    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 87    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 88    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 89    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 90    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Cs # 91    coordinates: [  0.166666666666667,  0.166666666666667,  0.145858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 92    coordinates: [  0.500000000000000,  0.166666666666667,  0.145858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 93    coordinates: [  0.833333333333333,  0.166666666666667,  0.145858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 94    coordinates: [  0.166666666666667,  0.500000000000000,  0.145858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 95    coordinates: [  0.500000000000000,  0.500000000000000,  0.145858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 96    coordinates: [  0.833333333333333,  0.500000000000000,  0.145858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 97    coordinates: [  0.166666666666667,  0.833333333333333,  0.145858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 98    coordinates: [  0.500000000000000,  0.833333333333333,  0.145858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 99    coordinates: [  0.833333333333333,  0.833333333333333,  0.145858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.354141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.354141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.354141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.354141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.354141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.354141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.354141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.354141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.354141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.645858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 110    coordinates: [  0.333333333333333,  0.000000000000000,  0.645858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 111    coordinates: [  0.666666666666667,  0.000000000000000,  0.645858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 112    coordinates: [  0.000000000000000,  0.333333333333333,  0.645858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 113    coordinates: [  0.333333333333333,  0.333333333333333,  0.645858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 114    coordinates: [  0.666666666666667,  0.333333333333333,  0.645858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 115    coordinates: [  0.000000000000000,  0.666666666666667,  0.645858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 116    coordinates: [  0.333333333333333,  0.666666666666667,  0.645858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 117    coordinates: [  0.666666666666667,  0.666666666666667,  0.645858240000000 ]    mass: 132.905452    reduced_to: 91  - symbol: Cs # 118    coordinates: [  0.166666666666667,  0.166666666666667,  0.854141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 119    coordinates: [  0.500000000000000,  0.166666666666667,  0.854141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 120    coordinates: [  0.833333333333333,  0.166666666666667,  0.854141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 121    coordinates: [  0.166666666666667,  0.500000000000000,  0.854141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 122    coordinates: [  0.500000000000000,  0.500000000000000,  0.854141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 123    coordinates: [  0.833333333333333,  0.500000000000000,  0.854141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 124    coordinates: [  0.166666666666667,  0.833333333333333,  0.854141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 125    coordinates: [  0.500000000000000,  0.833333333333333,  0.854141760000000 ]    mass: 132.905452    reduced_to: 100  - symbol: Cs # 126    coordinates: [  0.833333333333333,  0.833333333333333,  0.854141760000000 ]    mass: 132.905452    reduced_to: 100born_effective_charge:- # 1 (H)  - [ -1.266381650000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.928271140000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -0.786702980000000 ]- # 2 (H)  - [ -0.928271140000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.266381650000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -0.786702980000000 ]- # 3 (H)  - [ -1.013268370000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.013268370000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.030833890000000 ]- # 4 (H)  - [ -1.013268370000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.013268370000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.030833890000000 ]- # 5 (Mg)  - [  2.014581290000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.014581290000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.464053660000000 ]- # 6 (Cs)  - [  1.103304120000000,  0.000000000000000,  0.000000000000000 ]  - 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